Title: Benchmarking of Copper(II) LFMM Parameters for Studying Amyloid-β Peptides

Mutter ST, Platts JA (2017). Benchmarking of Copper(II) LFMM Parameters for Studying Amyloid-β Peptides. Cardiff University. http://doi.org/10.17035/d.2017.0033336918

Access Rights: Data can be made freely available subject to attribution
Access Method: Click to email a request for this data to opendata@cardiff.ac.uk

Cardiff University Dataset Creators

Dataset Details
Publisher: Cardiff University
Date (year) of data becoming publicly available: 2017
Coverage start date: 01/01/2017
Coverage end date: 31/03/2017
Data format: .par .xyz
Software Required: DommiMOE for .par files
DL_POLY and/or VMD for trajectory input/output
Molecular viewer (Molden, Mercury, Avogadro etc) for coordinates

Estimated total storage size of dataset: Less than 1 gigabyte
Number of Files In Dataset: 25
DOI: 10.17035/d.2017.0033336918


Ligand Field Molecular Mechanics (LFMM) parameters are developed for Cu(II) bound to models of amyloid-beta peptide, and used to describe larger systems. Data available includes LFMM parameters, DL_POLY (Daresbury Molecular Simulation Package) input and output files, and coordinates of snapshots from molecular dynamics trajectory (atomic coordinates, parameters and technical details allowing DL_POLY simulation of these systems).

Research results based upon these data are published at http://doi.org/10.1080/07391102.2017.1313780

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Last updated on 2019-23-07 at 11:23